MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00054918

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C(=O)C(=O)c1ccc(cc1)C)CC

InChI:

InChI=1/C11H12O3/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3037 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.89909	SlogP: 1.74082	Reactive groups: 0

Topological Properties
Globularity: 0.0140905	Sterimol/B1: 2.44025	Sterimol/B2: 2.51036	Sterimol/B3: 3.72074
Sterimol/B4: 4.0616	Sterimol/L: 14.6338

Surface and Volume Properties
Accessible surface: 420.073	Positive charged surface: 255.911	Negative charged surface: 164.161	Volume: 189.875
Hydrophobic surface: 321.199	Hydrophilic surface: 98.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.